3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one

C23H19ClO3 — CID 2887573

IUPAC3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)c2ccccc2)cc1COc1ccc(Cl)cc1
InChIInChI=1S/C23H19ClO3/c1-26-23-14-8-17(7-13-22(25)18-5-3-2-4-6-18)15-19(23)16-27-21-11-9-20(24)10-12-21/h2-15H,16H2,1H3
InChIKeyQBWPHRWCSIEVAR-UHFFFAOYSA-N
MW378.86 g/mol
LogP5.82
Rot. Bonds7

About 3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one

3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one (PubChem CID 2887573) has the molecular formula C23H19ClO3 and a molecular weight of 378.86 g/mol. Its IUPAC name is 3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one
PubChem CID2887573
Molecular FormulaC23H19ClO3
Molecular Weight378.86 g/mol
Exact Mass378.10
IUPAC Name3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)c2ccccc2)cc1COc1ccc(Cl)cc1
InChIInChI=1S/C23H19ClO3/c1-26-23-14-8-17(7-13-22(25)18-5-3-2-4-6-18)15-19(23)16-27-21-11-9-20(24)10-12-21/h2-15H,16H2,1H3
InChIKeyQBWPHRWCSIEVAR-UHFFFAOYSA-N
XLogP5.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.86
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one
CID 5110556
(E)-3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569071
N-[4-[[2-methoxy-5-(3-oxo-3-phenylprop-1-enyl)phenyl]methoxy]phenyl]acetamide
CID 2887990
(E)-3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 19565124
(Z)-3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]prop-2-enamide
CID 170877280
(E)-1-(4-chlorophenyl)-3-[4-methoxy-3-(methoxymethyl)phenyl]prop-2-en-1-one
CID 19552934
(E)-3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one
CID 19562914
(E)-3-[3-[(2-benzylphenoxy)methyl]-4-methoxyphenyl]-1-(4-chlorophenyl)prop-2-en-1-one
CID 19553030
(E)-1-(3-bromophenyl)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one
CID 19550943
(E)-1-(4-chlorophenyl)-3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19551287
(E)-1-(4-hydroxyphenyl)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19564810
(E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569149

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one?
The IUPAC name of 3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one (CID 2887573) is 3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for 3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one?
The canonical SMILES for 3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one is COc1ccc(C=CC(=O)c2ccccc2)cc1COc1ccc(Cl)cc1.
What is the InChIKey of 3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one?
The InChIKey is QBWPHRWCSIEVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClO3/c1-26-23-14-8-17(7-13-22(25)18-5-3-2-4-6-18)15-19(23)16-27-21-11-9-20(24)10-12-21/h2-15H,16H2,1H3.
What are the key properties of 3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one?
3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one has a molecular weight of 378.86 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 2887573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).